Mahmoud Payami

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In this work, we have used the liquid-drop model in the context of stabilized jellium model, to study the stability of Z-ply charged metal clusters of different species against fragmentation. We have shown that on the one hand, singly ionized clusters are stable against any spontaneous fragmentation, and on the other hand, the most favored decay process for(More)
In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct positions of the centroid of excess charge in positively charged simple metal clusters with different rs values (2 ≤ rs ≤ 7). For this purpose, firstly we have calculated the selfconsistent Kohn-Sham energies of neutral and(More)
In this work, using the DFT and TDDFT, we have theoretically studied the electronic and optical properties of the two recently synthesized coadsorbents Y1 and Y2, which were aimed to enhance the efficiency of the black dye-sensitized solar cells. To determine the solvatochromic shifts, both the implicit and mixed implicit-explicit models have been used. The(More)
In the framework of spherical geometry for jellium and local spin density approximation, we have obtained the equilibrium rs values, r̄s(N, ζ), of neutral and singly ionized “generic” N -electron clusters for their various spin polarizations, ζ. Our results reveal that r̄s(N, ζ) as a function of ζ behaves differently depending on whether N corresponds to a(More)
In this paper, we have considered the mechanical stability of a jellium system in the presence of spin degrees of freedom and have generalized the stabilized jellium model, introduced by J. P. Perdew, H. Q. Tran, and E. D. Smith [ Phys. Rev. B 42, 11627 (1990)], to a spin-polarized case. By applying this generalization to metal clusters (Al, Ga, Li, Na, K,(More)
Using the stabilized jellium model with self-compression, we have calculated the dissociation energies and the barrier heights for the binary fragmentation of charged silver clusters. At each step of calculations, we have used the relaxed-state sizes and energies of the clusters. The results for the doubly charged Ag clusters predict a critical size, at(More)
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an N -electron cluster, the equilibrium is achieved for a configuration in which the difference in the numbers of up-spin and down-spin electrons is zero or(More)
In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The results for the closed-shell clusters of Al, Li, Na, K, and Cs with N =2, 8, 18, 20, 34, and 40 show that the clusters(More)
Recently, some new series of heteroleptic ruthenium-based dyes, the so-called RD dyes, were designed and synthesized showing better performances compared to the well-known homoleptic N719. In this work, using the density-functional theory and its time-dependent extension, we have investigated the electronic structure and absorption spectra of these newly(More)
In this work, we have applied the self-compressed stabilized jellium model to predict the equilibrium properties of isolated thin Al, Na and Cs slabs. To make a direct correspondence to atomic slabs, we have considered only those L values that correspond to n-layered atomic slabs with 2≤n≤20, for surface indices (100), (110), and (111). The calculations are(More)
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